(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)

C45H52BrN9O3 — CID 158455027

IUPAC(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)
SMILESCNO.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H22N4O.C18H17BrN4O.CH5NO.2CH4/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;1-17(2)13-6-5-10-8-21-16-11(19)9-22-23(16)14(10)18(13,3)7-12(20-4)15(17)24;1-2-3;;/h5-9,12-14,19H,10-11H2,1-3H3;7-9,13H,5-6H2,1-3H3;2-3H,1H3;2*1H4/t19-,24-;13-,18-;;;/m00.../s1/i;;;2*1T
InChIKeyHELTWHAAILLOIH-AEAYRFJHSA-N
MW850.89 g/mol
LogP9.22
Rot. Bonds1

About (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)

(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane) (PubChem CID 158455027) has the molecular formula C45H52BrN9O3 and a molecular weight of 850.89 g/mol. Its IUPAC name is (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane).

Molecular Properties

Compound Name(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)
PubChem CID158455027
Molecular FormulaC45H52BrN9O3
Molecular Weight850.89 g/mol
Exact Mass849.35
IUPAC Name(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)
SMILESCNO.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H22N4O.C18H17BrN4O.CH5NO.2CH4/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;1-17(2)13-6-5-10-8-21-16-11(19)9-22-23(16)14(10)18(13,3)7-12(20-4)15(17)24;1-2-3;;/h5-9,12-14,19H,10-11H2,1-3H3;7-9,13H,5-6H2,1-3H3;2-3H,1H3;2*1H4/t19-,24-;13-,18-;;;/m00.../s1/i;;;2*1T
InChIKeyHELTWHAAILLOIH-AEAYRFJHSA-N
XLogP9.22
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.89
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485482
(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
CID 67990345
2,6,6-Trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
CID 77393179
(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
CID 88858863
6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 123373985
(5aR,9aS)-6-[(5aS,6S,9aR)-8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 132095572
1-(2-benzylphenyl)ethanone;3-bromo-5-heptan-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145501228
5-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)octan-1-one
CID 145502596
(E,6R)-6-[2-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indazol-7-yl]-1-(dimethylamino)hept-2-en-4-one
CID 146187601
(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-3-(2-aminophenyl)-8-cyano-9a-methyl-7-oxo-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-3-(2-aminophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378950
(E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one
CID 157247237
(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;methane
CID 157335496

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)?
The IUPAC name of (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane) (CID 158455027) is (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane).
What is the SMILES notation for (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)?
The canonical SMILES for (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane) is CNO.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)?
The InChIKey is HELTWHAAILLOIH-AEAYRFJHSA-N. The full InChI is InChI=1S/C24H22N4O.C18H17BrN4O.CH5NO.2CH4/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;1-17(2)13-6-5-10-8-21-16-11(19)9-22-23(16)14(10)18(13,3)7-12(20-4)15(17)24;1-2-3;;/h5-9,12-14,19H,10-11H2,1-3H3;7-9,13H,5-6H2,1-3H3;2-3H,1H3;2*1H4/t19-,24-;13-,18-;;;/m00.../s1/i;;;2*1T.
What are the key properties of (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)?
(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane) has a molecular weight of 850.89 g/mol, XLogP of 9.22, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane) is sourced from PubChem (CID 158455027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).